scholarly journals Adsorption of Polymer-Grafted Nanoparticles on Curved Surfaces

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 382-390
Author(s):  
Aye Ozmaian ◽  
Rob D. Coalson ◽  
Masoumeh Ozmaian
Keyword(s):  
Self Assembly ◽  
Flat Surface ◽  
Separation Distance ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Curved Surfaces ◽  
Flat Surfaces ◽  
Adhesive Surface ◽  
Grafted Nanoparticles ◽  
Pulling Force

Nanometer-curved surfaces are abundant in biological systems as well as in nano-sized technologies. Properly functionalized polymer-grafted nanoparticles (PGNs) adhere to surfaces with different geometries and curvatures. This work explores some of the energetic and mechanical characteristics of the adhesion of PGNs to surfaces with positive, negative and zero curvatures using Coarse-Grained Molecular Dynamics (CGMD) simulations. Our calculated free energies of binding of the PGN to the curved and flat surfaces as a function of separation distance show that curvature of the surface critically impacts the adhesion strength. We find that the flat surface is the most adhesive, and the concave surface is the least adhesive surface. This somewhat counterintuitive finding suggests that while a bare nanoparticle is more likely to adhere to a positively curved surface than a flat surface, grafting polymer chains to the nanoparticle surface inverts this behavior. Moreover, we studied the rheological behavior of PGN upon separation from the flat and curved surfaces under external pulling force. The results presented herein can be exploited in drug delivery and self-assembly applications.

scholarly journals Adsorption of Polymer-Grafted Nanoparticles on Curved Surfaces

2021 ◽  
Author(s):  
Aye Ozmaian ◽  
Rob D. Coalson ◽  
Masoumeh Ozmaian
Keyword(s):  
Self Assembly ◽  
Flat Surface ◽  
Separation Distance ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Curved Surfaces ◽  
Flat Surfaces ◽  
Adhesive Surface ◽  
Grafted Nanoparticles ◽  
Pulling Force

Nanometer-curved surfaces are abundant in biological systems as well as in nano-sized technologies. Properly functionalized polymer-grafted nanoparticles (PGNs) adhere to surfaces with different geometries and curvatures. This work explores some of the energetic and mechanical characteristics of the adhesion of PGNs to surfaces with positive, negative and zero curvatures using Coarse-Grained Molecular Dynamics (CGMD) simulations. Our calculated free energies of binding of the PGN to the curved and flat surfaces as a function of separation distance show that curvature of the surfaces critically impacts the adhesion strength. We find that the flat surface is the most adhesive, and the concave surface is the least adhesive surface. This somewhat counterintuitive finding suggests that while a bare nanoparticle is more likely to adhere to a positively curved surface than a flat surface, grafting polymer chains to the nanoparticle surface inverts this behavior. Moreover, we studied the rheological behavior of PGN upon separation from the flat and curved surfaces under external pulling force. The results presented herein can be exploited in drug delivery and self-assembly applications.

scholarly journals The use of clamping grips and friction pads by tree frogs for climbing curved surfaces

2017 ◽  
Vol 284 (1849) ◽  
pp. 20162867 ◽  
Author(s):  
Thomas Endlein ◽  
Aihong Ji ◽  
Shanshan Yuan ◽  
Iain Hill ◽  
Huan Wang ◽  
...  
Keyword(s):  
Contact Area ◽  
Shear Stresses ◽  
Curved Surfaces ◽  
Sem Images ◽  
Flat Surfaces ◽  
Normal Forces ◽  
Adhesive Surface ◽  
Reaction Forces ◽  
Adhesive Pads ◽  
Tree Frogs

Most studies on the adhesive mechanisms of climbing animals have addressed attachment against flat surfaces, yet many animals can climb highly curved surfaces, like twigs and small branches. Here we investigated whether tree frogs use a clamping grip by recording the ground reaction forces on a cylindrical object with either a smooth or anti-adhesive, rough surface. Furthermore, we measured the contact area of fore and hindlimbs against differently sized transparent cylinders and the forces of individual pads and subarticular tubercles in restrained animals. Our study revealed that frogs use friction and normal forces of roughly a similar magnitude for holding on to cylindrical objects. When challenged with climbing a non-adhesive surface, the compressive forces between opposite legs nearly doubled, indicating a stronger clamping grip. In contrast to climbing flat surfaces, frogs increased the contact area on all limbs by engaging not just adhesive pads but also subarticular tubercles on curved surfaces. Our force measurements showed that tubercles can withstand larger shear stresses than pads. SEM images of tubercles revealed a similar structure to that of toe pads including the presence of nanopillars, though channels surrounding epithelial cells were less pronounced. The tubercles' smaller size, proximal location on the toes and shallow cells make them probably less prone to buckling and thus ideal for gripping curved surfaces.

Self-assembly and structural manipulation of diblock-copolymer grafted nanoparticles in a homopolymer matrix

2019 ◽  
Vol 21 (22) ◽  
pp. 11785-11796 ◽  
Author(s):  
Sai Li ◽  
Zhiyu Zhang ◽  
Guanyi Hou ◽  
Jun Liu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diblock Copolymer ◽  
Self Assembly ◽  
Coarse Grained ◽  
Grafted Nanoparticles ◽  
Structural Manipulation ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Detailed coarse-grained molecular dynamics simulations are performed to investigate the structural and mechanical properties of nanoparticles (NPs) grafted with an amphiphilic AB diblock copolymer, with the A-block being compatible with NPs and the B-block being miscible with a homopolymer matrix.

Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study

2018 ◽  
Vol 20 (27) ◽  
pp. 18400-18409 ◽  
Author(s):  
Long Li ◽  
Cheng Han ◽  
Dan Xu ◽  
Ji-Yuan Xing ◽  
Yao-Hong Xue ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Reaction Model ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Computer Simulation Study ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations ◽  
Grafting From ◽  
Stochastic Reaction

Nanoparticles (NPs) grafted with polymer chains prepared via a grafting-from strategy are studied through coarse-grained molecular dynamics simulations combined with our stochastic reaction model.

Simulation studies of the interactions between membrane proteins and detergents

2005 ◽  
Vol 33 (5) ◽  
pp. 910-912 ◽  
Author(s):  
P.J. Bond ◽  
J. Cuthbertson ◽  
M.S.P. Sansom
Keyword(s):  
Membrane Proteins ◽  
Membrane Protein ◽  
Self Assembly ◽  
Kinetic Mechanism ◽  
Coarse Grained ◽  
Simulation Studies ◽  
High Resolution Data ◽  
Biologically Relevant ◽  
Structure And Dynamics ◽  
Detergent Interactions

Interactions between membrane proteins and detergents are important in biophysical and structural studies and are also biologically relevant in the context of folding and transport. Despite a paucity of high-resolution data on protein–detergent interactions, novel methods and increased computational power enable simulations to provide a means of understanding such interactions in detail. Simulations have been used to compare the effect of lipid or detergent on the structure and dynamics of membrane proteins. Moreover, some of the longest and most complex simulations to date have been used to observe the spontaneous formation of membrane protein–detergent micelles. Common mechanistic steps in the micelle self-assembly process were identified for both α-helical and β-barrel membrane proteins, and a simple kinetic mechanism was proposed. Recently, simplified (i.e. coarse-grained) models have been utilized to follow long timescale transitions in membrane protein–detergent assemblies.

scholarly journals Recent Advances in the Synthesis of Polymer-Grafted Low-K and High-K Nanoparticles for Dielectric and Electronic Applications

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2942
Author(s):  
Bhausaheb V. Tawade ◽  
Ikeoluwa E. Apata ◽  
Nihar Pradhan ◽  
Alamgir Karim ◽  
Dharmaraj Raghavan
Keyword(s):  
Energy Density ◽  
Polymer Nanocomposites ◽  
High Performance ◽  
Breakdown Strength ◽  
Polymer Nanocomposite ◽  
High Energy ◽  
Polymer Chains ◽  
High Energy Density ◽  
Grafted Nanoparticles ◽  
Grafting From

The synthesis of polymer-grafted nanoparticles (PGNPs) or hairy nanoparticles (HNPs) by tethering of polymer chains to the surface of nanoparticles is an important technique to obtain nanostructured hybrid materials that have been widely used in the formulation of advanced polymer nanocomposites. Ceramic-based polymer nanocomposites integrate key attributes of polymer and ceramic nanomaterial to improve the dielectric properties such as breakdown strength, energy density and dielectric loss. This review describes the ”grafting from” and ”grafting to” approaches commonly adopted to graft polymer chains on NPs pertaining to nano-dielectrics. The article also covers various surface initiated controlled radical polymerization techniques, along with templated approaches for grafting of polymer chains onto SiO2, TiO2, BaTiO3, and Al2O3 nanomaterials. As a look towards applications, an outlook on high-performance polymer nanocomposite capacitors for the design of high energy density pulsed power thin-film capacitors is also presented.

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

Drying-Mediated Hierarchical Self-Assembly of Nanoparticles:  A Dynamical Coarse-Grained Approach

2008 ◽  
Vol 112 (12) ◽  
pp. 4498-4506 ◽  
Author(s):  
Orly Kletenik-Edelman ◽  
Elina Ploshnik ◽  
Asaf Salant ◽  
Roy Shenhar ◽  
Uri Banin ◽  
...  
Keyword(s):  
Self Assembly ◽  
Coarse Grained

scholarly journals A Computational Model for the Analysis of Spreading of Viscoelastic Droplets over Flat Surfaces

Fluids ◽  
2018 ◽  
Vol 3 (4) ◽  
pp. 78 ◽  
Author(s):  
Aleck H. Alexopoulos ◽  
Costas Kiparissides
Keyword(s):  
Hyaluronic Acid ◽  
Acid Solution ◽  
Computational Model ◽  
Macroscopic Model ◽  
Curved Surfaces ◽  
Droplet Spreading ◽  
Flat Surfaces ◽  
Elastic Forces ◽  
Linear Viscoelastic ◽  
Linear Viscoelastic Fluid

The spreading of viscous and viscoelastic fluids on flat and curved surfaces is an important problem in many industrial and biomedical processes. In this work the spreading of a linear viscoelastic fluid with changing rheological properties over flat surfaces is investigated via a macroscopic model. The computational model is based on a macroscopic mathematical description of the gravitational, capillary, viscous, and elastic forces. The dynamics of droplet spreading are determined in sessile and pendant configurations for different droplet extrusion or formation times for a hyaluronic acid solution undergoing gelation. The computational model is employed to describe the spreading of hydrogel droplets for different extrusion times, droplet volumes, and surface/droplet configurations. The effect of extrusion time is shown to be significant in the rate and extent of spreading.

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